methyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate

C12H12BrNO4 — CID 170498363

IUPACmethyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C=CCCBr
InChIInChI=1S/C12H12BrNO4/c1-18-12(15)11-8-10(14(16)17)6-5-9(11)4-2-3-7-13/h2,4-6,8H,3,7H2,1H3
InChIKeyHGUVANPTOHEGBC-UHFFFAOYSA-N
MW314.14 g/mol
LogP3.18
Rot. Bonds5

About methyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate

methyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate (PubChem CID 170498363) has the molecular formula C12H12BrNO4 and a molecular weight of 314.14 g/mol. Its IUPAC name is methyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate.

Molecular Properties

Compound Namemethyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate
PubChem CID170498363
Molecular FormulaC12H12BrNO4
Molecular Weight314.14 g/mol
Exact Mass312.99
IUPAC Namemethyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate
SMILESCOC(=O)c1cc([N+](=O)[O-])ccc1C=CCCBr
InChIInChI=1S/C12H12BrNO4/c1-18-12(15)11-8-10(14(16)17)6-5-9(11)4-2-3-7-13/h2,4-6,8H,3,7H2,1H3
InChIKeyHGUVANPTOHEGBC-UHFFFAOYSA-N
XLogP3.18
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.14
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-(3-azidoprop-1-enyl)-5-nitrobenzoate
CID 169462624
1-(4-bromobut-1-enyl)-2-methoxy-4-nitrobenzene
CID 170498122
methyl 2-ethyl-5-nitrobenzoate
CID 54220219
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid
CID 169456045
methyl 2-tert-butyl-5-nitrobenzoate
CID 20815738
sodium;hydride;(2-methoxycarbonyl-4-nitrophenyl)methanesulfonic acid
CID 173350618
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
methyl 2-bromo-3-(bromomethyl)-5-nitrobenzoate
CID 171023080
methyl 2-[(E)-2-(4-nitrophenyl)ethenyl]benzoate
CID 6300586
methyl 2-(methylsulfinylmethyl)-5-nitrobenzoate
CID 171778163
methyl 2-(diacetyloxymethyl)-5-nitrobenzoate
CID 59655994

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate?
The IUPAC name of methyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate (CID 170498363) is methyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate.
What is the SMILES notation for methyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate?
The canonical SMILES for methyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate is COC(=O)c1cc([N+](=O)[O-])ccc1C=CCCBr.
What is the InChIKey of methyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate?
The InChIKey is HGUVANPTOHEGBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO4/c1-18-12(15)11-8-10(14(16)17)6-5-9(11)4-2-3-7-13/h2,4-6,8H,3,7H2,1H3.
What are the key properties of methyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate?
methyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate has a molecular weight of 314.14 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-bromobut-1-enyl)-5-nitrobenzoate is sourced from PubChem (CID 170498363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).